(3aR,6aR)-2-methyl-N-[3-(1H-1,2,3-triazol-1-yl)propyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase ID: 670965
• Molecular Formular: C13H22N6O
• Molecular Mass: 278.35338
• Monoisotopic Mass: 278.18550935
• SMILES: [C@]12([C@@H](CN(C1)C)CNC2)C(=O)NCCCn1nncc1
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CNC2)C(=O)NCCCn1nncc1
• InChI: InChI=1S/C13H22N6O/c1-18-8-11-7-14-9-13(11,10-18)12(20)15-3-2-5-19-6-4-16-17-19/h4,6,11,14H,2-3,5,7-10H2,1H3,(H,15,20)/t11-,13-/m1/s1
• InChIKey: AXLMXBDNJUHTTH-DGCLKSJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-methyl-N-[3-(1H-1,2,3-triazol-1-yl)propyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC Traditional name: (3aR,6aR)-2-methyl-N-[3-(1,2,3-triazol-1-yl)propyl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• Synonyms: (3aR*,6aR*)-2-methyl-N-[3-(1H-1,2,3-triazol-1-yl)propyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.422704
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -7.241053
• LogD (pH = 7.4): -5.210859
• Log P: -1.6106131
• Molar Refractivity: 87.2967 cm^3
• Polarizability: 29.341604 Å^3
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.04
• LOG S: -1.65
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 5